(2S,4S)-4-amino-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 341530
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1([C@H](C(=O)NCc2c(n[nH]c2)c2ccc(cc2)OC)C[C@@H](C1)N)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)[C@@H]1C[C@@H](CN1C)N
• InChI: InChI=1S/C17H23N5O2/c1-22-10-13(18)7-15(22)17(23)19-8-12-9-20-21-16(12)11-3-5-14(24-2)6-4-11/h3-6,9,13,15H,7-8,10,18H2,1-2H3,(H,19,23)(H,20,21)/t13-,15-/m0/s1
• InChIKey: QAHHFIFRHNXGRL-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438652
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.856099
• LogD (pH = 7.4): -1.5950538
• Log P: 0.3521221
• 摩尔折射率: 92.5807 cm^3
• 极化性: 37.01972 Å^3
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.75
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 5